| Size | Price | Stock | Qty |
|---|---|---|---|
| 50g |
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| Other Sizes |
| Targets |
(3-Hydroxymethyl)phenylboronic acid does not target a specific protein or enzyme as a pharmacological agent. Its utility is as a chemical reagent and synthetic building block rather than as a drug targeting specific molecular targets. The boronic acid functionality allows for the formation of reversible covalent bonds with diols, which is the basis for its use in carbohydrate sensors. The compound also inhibits β-lactamases from Pseudomonas aeruginosa and Escherichia coli, with an inhibitory constant (Ki) to the enzyme from P. aeruginosa.
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| ln Vitro |
Reagents for amidation reactions with hydroxyphenylaminobromopyrazine carboxylates, Mitsunobu, Suzuki, and copper-catalyzed conversion of arylboronic acids in water are available. Reactants involved in the Suzuki coupling synthesis of bioactive molecules, such as pyrrole derivatives used as PDE4B inhibitors, HIV protease inhibitors with antiviral activity against drug-resistant viruses, and Mycobacterium tuberculosis H37Rv chorismate mutase inhibitors.
The in vitro activity of (3-Hydroxymethyl)phenylboronic acid is its function as a chemical reagent for organic synthesis and molecular recognition. The compound is used as a synthetic intermediate in Suzuki-Miyaura cross-coupling reactions. It forms reversible covalent bonds with diols, playing a crucial role in the detection and separation of carbohydrates. The compound also inhibits β-lactamases from Pseudomonas aeruginosa and Escherichia coli. It is instrumental in the development of sensors and materials due to its unique binding properties. |
| ln Vivo |
No significant in vivo activity has been reported for (3-Hydroxymethyl)phenylboronic acid as a therapeutic agent. The compound is primarily utilized as a chemical reagent and research intermediate rather than a pharmacologically active compound. It is not intended for therapeutic use in living organisms.
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| Enzyme Assay |
In vitro enzyme assays for (3-Hydroxymethyl)phenylboronic acid may include β-lactamase inhibition studies. The compound is incubated with β-lactamase enzymes from Pseudomonas aeruginosa or Escherichia coli, and the inhibitory constant (Ki) is determined. The compound can also be used in Suzuki-Miyaura cross-coupling reactions as a nucleophilic partner.
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| Cell Assay |
For in vitro cellular experiments, (3-Hydroxymethyl)phenylboronic acid may be used to study its effects on β-lactamase-producing bacteria or as a sensor for carbohydrates in cellular systems.
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| Animal Protocol |
In vivo animal experiments with (3-Hydroxymethyl)phenylboronic acid are not commonly performed, as the compound is primarily used as a chemical reagent rather than a therapeutic candidate.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of (3-Hydroxymethyl)phenylboronic acid have not been characterized, as the compound is a research-use chemical reagent rather than a drug candidate. The compound has a molecular weight of 151.96 g/mol and a melting point of 95-99°C. It should be stored long-term in a cool, dry place.
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| Toxicity/Toxicokinetics |
(3-Hydroxymethyl)phenylboronic acid is intended for research use only and not for human therapeutic or diagnostic applications. Standard laboratory safety precautions should be observed when handling this chemical reagent.
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| Additional Infomation |
(3-Hydroxymethyl)phenylboronic acid (CAS#: 87199-15-3) is an arylboronic acid used as a synthetic intermediate in Suzuki-Miyaura cross-coupling reactions and as a molecular recognition element in diol/saccharide sensors. It also inhibits β-lactamases. The compound has no clinical or therapeutic applications.
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| Molecular Formula |
C7H9BO3
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|---|---|
| Molecular Weight |
151.96
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| Exact Mass |
152.064
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| CAS # |
87199-15-3
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| PubChem CID |
2734662
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| Appearance |
Off-white to gray solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
380.5±44.0 °C at 760 mmHg
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| Melting Point |
95-99 °C(lit.)
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| Flash Point |
183.9±28.4 °C
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| Vapour Pressure |
0.0±0.9 mmHg at 25°C
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| Index of Refraction |
1.567
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| LogP |
0.41
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| Hydrogen Bond Donor Count |
3
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
11
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| Complexity |
118
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| Defined Atom Stereocenter Count |
0
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| SMILES |
OB(C1C=C(CO)C=CC=1)O
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| InChi Key |
HGTDLKXUWVKLQX-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H9BO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9-11H,5H2
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| Chemical Name |
[3-(hydroxymethyl)phenyl]boronic acid
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 6.5807 mL | 32.9034 mL | 65.8068 mL | |
| 5 mM | 1.3161 mL | 6.5807 mL | 13.1614 mL | |
| 10 mM | 0.6581 mL | 3.2903 mL | 6.5807 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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